“…6,7 Moreover, because of the high sensitivity to intra-and intermolecular structures, THz spectroscopy has a fingerprint characteristic, which is effective in the detection of isomers and other similar substances. [8][9][10] These unique properties inspire the wide use of THz spectroscopy in the detection of various substances, e.g., high energy explosives, [11][12][13] drugs, [14][15][16] poisons, 17,18 etc. For better application of THz spectroscopy in fundamental science and industrial non-destructive testing, it is important to correctly assign the THz spectral signatures, which must resort to theoretical modelling, e.g., quantum chemical calculations.…”